desFA-[Ala1]Polymyxin B

ID: ALA1090942

PubChem CID: 46883663

Max Phase: Preclinical

Molecular Formula: C47H79N15O14

Molecular Weight: 1078.24

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)O)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O

Standard InChI:  InChI=1S/C47H79N15O14/c1-23(2)21-33-43(71)56-28(11-16-48)38(66)55-31(14-19-51)42(70)62-35(25(4)63)45(73)52-20-15-32(41(69)54-29(12-17-49)40(68)60-34(44(72)59-33)22-27-9-7-6-8-10-27)57-39(67)30(13-18-50)58-46(74)36(26(5)64)61-37(65)24(3)53-47(75)76/h6-10,23-26,28-36,53,63-64H,11-22,48-51H2,1-5H3,(H,52,73)(H,54,69)(H,55,66)(H,56,71)(H,57,67)(H,58,74)(H,59,72)(H,60,68)(H,61,65)(H,62,70)(H,75,76)/t24-,25+,26+,28-,29-,30-,31-,32-,33-,34+,35-,36-/m0/s1

Standard InChI Key:  GDZHCTUYRIRHRO-KAVZBENNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1090942

   DESFA-[ALA1]POLYMYXIN B

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1078.24

Molecular Weight (Monoisotopic): 1077.5931

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Velkov T, Thompson PE, Nation RL, Li J..  (2010)  Structure--activity relationships of polymyxin antibiotics.,  53  (5): [PMID:19874036] [10.1021/jm900999h]

Source

Source(1):

• Scientific Literature